Physical-chemical property scoring for structure elucidation in ion spectrometry
US12293907B2 · kind B2 · utility
Inventors
Key dates
| Filing date | Mar 7, 2022 |
| Grant date | May 6, 2025 |
| Priority date | — |
| Expiry date | Feb 28, 2043 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/20
- WIPO fieldMeasurement
- WIPO sectorInstruments
Abstract
Disclosed is a method of associating molecular structures with signal peaks in spectrometry data obtained from separation according to one or more physical-chemical properties, comprising, as the case may be repeatedly: providing one or more signal peaks in acquired spectrometry data being related to an experimental value of mobility or a related property; ascertaining one or more molecular structure candidates suitable for being associated with the one or more signal peaks; providing by one of calculating, estimating, deriving and deducing for each molecular structure candidate a distribution of first match scores as a function of mobility; defining a presumed first match score for each molecular structure candidate as output from the respective distribution on applying the experimental value of mobility of the one or more signal peaks; and using the presumed first match score in a step of associating a molecular structure with the one or more signal peaks.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.